3-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(1-ethyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 500802
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(ncn(n1)CC)NC(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: CCn1cnc(n1)NC(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C16H25N5O/c1-4-21-10-18-14(20-21)19-15(22)17-8-7-11-5-6-12-9-13(11)16(12,2)3/h5,10,12-13H,4,6-9H2,1-3H3,(H2,17,19,20,22)/t12-,13-/m0/s1
• InChIKey: AUIYJQYUTLLQQE-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(1-ethyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 3-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(1-ethyl-1,2,4-triazol-3-yl)urea
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-N'-(1-ethyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.683957
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2061493
• LogD (pH = 7.4): 2.2061281
• Log P: 2.2061496
• 摩尔折射率: 100.2572 cm^3
• 极化性: 32.605877 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.74
• LOG S: -4.61
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5